CID 9575670

(2s,3s,4r,6r)-6-(13-{(2s,4s,3r,6r)-4-(dimethylamino)-3-[n-(decylamino)carbamoyloxy]-6-methyl(2h-3,4,5,6-tetrahydropyran-2-yloxy)}(1s,6s,8s,2r,5r,7r,10r,12r,13r,14r)-9-[aza(3-cyclohexylpropoxy)methylene]-5-ethyl-6,7,12-trihydroxy-2,6,8,10,12,14-hexamethyl-4-oxa-3-oxocyclotetradecyloxy)-4-methoxy-2,4-dimethyl-2h-3,4,5,6-tetrahydropyran-3-yl acetate

Structural Information

Molecular Formula
C59H108N4O15
SMILES
CCCCCCCCCCNNC(=O)O[C@@H]1[C@H](C[C@H](O[C@H]1O[C@@H]2[C@H]([C@@H]([C@H](C(=O)O[C@@H]([C@@]([C@@H]([C@H](/C(=N/OCCCC3CCCCC3)/[C@@H](CC2(C)O)C)C)O)(C)O)CC)C)O[C@H]4C[C@@]([C@H]([C@@H](O4)C)OC(=O)C)(C)OC)C)C)N(C)C
InChI
InChI=1S/C59H108N4O15/c1-16-18-19-20-21-22-23-27-32-60-61-56(67)77-50-45(63(13)14)34-38(4)72-55(50)78-52-40(6)49(76-47-36-58(11,70-15)53(42(8)73-47)74-43(9)64)41(7)54(66)75-46(17-2)59(12,69)51(65)39(5)48(37(3)35-57(52,10)68)62-71-33-28-31-44-29-25-24-26-30-44/h37-42,44-47,49-53,55,60,65,68-69H,16-36H2,1-15H3,(H,61,67)/b62-48+/t37-,38-,39+,40+,41-,42+,45+,46-,47+,49+,50-,51-,52-,53+,55+,57?,58-,59-/m1/s1
InChIKey
TUUKFOUOYIBKSV-BCQBSXBDSA-N
Compound name
[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,9R,10E,11S,12R,13S,14R)-10-(3-cyclohexylpropoxyimino)-6-[(2S,3R,4S,6R)-3-[(decylamino)carbamoyloxy]-4-(dimethylamino)-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1112.7811 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1113.7884 344.1
[M+Na]+ 1135.7703 345.8
[M-H]- 1111.7738 342.2
[M+NH4]+ 1130.8149 343.8
[M+K]+ 1151.7443 327.9
[M+H-H2O]+ 1095.7784 325.9
[M+HCOO]- 1157.7793 343.3
[M+CH3COO]- 1171.7950 344.8
[M+Na-2H]- 1133.7558 379.1
[M]+ 1112.7806 354.5
[M]- 1112.7816 354.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.